ID: ALA215590

Max Phase: Preclinical

Molecular Formula: C21H23N3O6S

Molecular Weight: 445.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C21H23N3O6S/c22-18(26)17(8-12-4-2-1-3-5-12)24-20(28)16(6-7-31)23-19(27)13-9-14(21(29)30)11-15(25)10-13/h1-5,9-11,16-17,25,31H,6-8H2,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t16?,17-/m1/s1

Standard InChI Key:  AZKMWSZOGOJTPW-ZYMOGRSISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 445.50

Molecular Weight (Monoisotopic): 445.1308

AlogP: 0.72

#Rotatable Bonds: 10

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 1.03

CX LogD: -2.31

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.04

References

1. Sun Q, Law A, Crowder MW, Geysen HM..  (2006)  Homo-cysteinyl peptide inhibitors of the L1 metallo-beta-lactamase, and SAR as determined by combinatorial library synthesis.,  16  (19): [PMID:16875814] [10.1016/j.bmcl.2006.07.001]

2. Sun Q, Law A, Crowder MW, Geysen HM..  (2006)  Homo-cysteinyl peptide inhibitors of the L1 metallo-beta-lactamase, and SAR as determined by combinatorial library synthesis.,  16  (19): [PMID:16875814] [10.1016/j.bmcl.2006.07.001]

3. Sun Q, Law A, Crowder MW, Geysen HM..  (2006)  Homo-cysteinyl peptide inhibitors of the L1 metallo-beta-lactamase, and SAR as determined by combinatorial library synthesis.,  16  (19): [PMID:16875814] [10.1016/j.bmcl.2006.07.001]

Source

Source(1):

• Scientific Literature